Geometry & MOs

Info

ID:	229454
PubChem CID:	87567701
Reduced:	NO5H15C16 (1)
Stoich.:	AB5C15D16 (1)
Weight, g/mol:	413.157326
ΔH_f, kcal/mol:	-164.53
Dipole, Da:	7.13
IP(EA), eV:	-8.8(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-pyrazol-4-ylmethylidene)piperidin-4-yl] ethanethioate

Drug info:

PubChemData

Smile

C/C(=C\1/C(=O)C=CC=C1O)/NC(C2=CC=CC=C2O)C(=O)O

DOS

IR

Vibrations